copper;bis(hydroxy(dipyridin-2-yl)methanesulfonate);hexahydrate

C22H30CuN4O14S2 — CID 139061441

IUPACcopper;bis(hydroxy(dipyridin-2-yl)methanesulfonate);hexahydrate
SMILESO.O.O.O.O.O.O=S(=O)([O-])C(O)(c1ccccn1)c1ccccn1.O=S(=O)([O-])C(O)(c1ccccn1)c1ccccn1.[Cu+2]
InChIInChI=1S/2C11H10N2O4S.Cu.6H2O/c2*14-11(18(15,16)17,9-5-1-3-7-12-9)10-6-2-4-8-13-10;;;;;;;/h2*1-8,14H,(H,15,16,17);;6*1H2/q;;+2;;;;;;/p-2
InChIKeyNSEJCUQLXCPCBU-UHFFFAOYSA-L
MW702.18 g/mol
LogP-4.52
Rot. Bonds6

About copper;bis(hydroxy(dipyridin-2-yl)methanesulfonate);hexahydrate

copper;bis(hydroxy(dipyridin-2-yl)methanesulfonate);hexahydrate (PubChem CID 139061441) has the molecular formula C22H30CuN4O14S2 and a molecular weight of 702.18 g/mol. Its IUPAC name is copper;bis(hydroxy(dipyridin-2-yl)methanesulfonate);hexahydrate.

Molecular Properties

Compound Namecopper;bis(hydroxy(dipyridin-2-yl)methanesulfonate);hexahydrate
PubChem CID139061441
Molecular FormulaC22H30CuN4O14S2
Molecular Weight702.18 g/mol
Exact Mass701.05
IUPAC Namecopper;bis(hydroxy(dipyridin-2-yl)methanesulfonate);hexahydrate
SMILESO.O.O.O.O.O.O=S(=O)([O-])C(O)(c1ccccn1)c1ccccn1.O=S(=O)([O-])C(O)(c1ccccn1)c1ccccn1.[Cu+2]
InChIInChI=1S/2C11H10N2O4S.Cu.6H2O/c2*14-11(18(15,16)17,9-5-1-3-7-12-9)10-6-2-4-8-13-10;;;;;;;/h2*1-8,14H,(H,15,16,17);;6*1H2/q;;+2;;;;;;/p-2
InChIKeyNSEJCUQLXCPCBU-UHFFFAOYSA-L
XLogP-4.52
TPSA395.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.18
LogP ≤ 5-4.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Oxidanium;2,6-bis[methoxy(dipyridin-2-yl)methyl]pyridine;iron(2+);bis(trifluoromethanesulfonate)
CID 168337339
2,6-Bis[bis(2-pyridyl)hydroxymethyl]pyridine
CID 90820104
Tris(6-pyridin-2-yl-2-pyridinyl)methanol
CID 90818925
Pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol
CID 102494319
Bis(dipyridin-2-ylmethanediol);platinum(2+);dichloride;tetrahydrate
CID 139053883
Bis(2,2'-dipyridylmethanediol-N,N')palladium(II) Chloride Tetrahydrate
CID 139055522
Bis(di-2-pyridylmethandiol)copper(II) diperchlorate
CID 139056061
Bis[tris(pyridin-2-yl)methanol-kappa^2^N]palladium(II) dinitrate
CID 139059298
bis[hydroxybis(pyridin-2-yl)methanesulfonato-kappa^3^N,O,N']cobalt(II)
CID 139061442
bis(di-2-pyridylmethanediol-kappa^3^N,O,N')copper(II) diacetate tetrahydrate
CID 139065937
Bis(di-2-pyridylmethanediol-kappa^3^N,N',O)manganese(II) bis(acetate) tetrahydrate
CID 139070537
Bis(mu~2~-hydroxydi-2-pyridylmethanolato-kappa^4^N,O:O,N')bis[(pyridine-kappaN)copper(II)] bis(perchlorate)
CID 139071977

Frequently Asked Questions

What is the IUPAC name of copper;bis(hydroxy(dipyridin-2-yl)methanesulfonate);hexahydrate?
The IUPAC name of copper;bis(hydroxy(dipyridin-2-yl)methanesulfonate);hexahydrate (CID 139061441) is copper;bis(hydroxy(dipyridin-2-yl)methanesulfonate);hexahydrate.
What is the SMILES notation for copper;bis(hydroxy(dipyridin-2-yl)methanesulfonate);hexahydrate?
The canonical SMILES for copper;bis(hydroxy(dipyridin-2-yl)methanesulfonate);hexahydrate is O.O.O.O.O.O.O=S(=O)([O-])C(O)(c1ccccn1)c1ccccn1.O=S(=O)([O-])C(O)(c1ccccn1)c1ccccn1.[Cu+2].
What is the InChIKey of copper;bis(hydroxy(dipyridin-2-yl)methanesulfonate);hexahydrate?
The InChIKey is NSEJCUQLXCPCBU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H10N2O4S.Cu.6H2O/c2*14-11(18(15,16)17,9-5-1-3-7-12-9)10-6-2-4-8-13-10;;;;;;;/h2*1-8,14H,(H,15,16,17);;6*1H2/q;;+2;;;;;;/p-2.
What are the key properties of copper;bis(hydroxy(dipyridin-2-yl)methanesulfonate);hexahydrate?
copper;bis(hydroxy(dipyridin-2-yl)methanesulfonate);hexahydrate has a molecular weight of 702.18 g/mol, XLogP of -4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(hydroxy(dipyridin-2-yl)methanesulfonate);hexahydrate is sourced from PubChem (CID 139061441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).